6-imino-13-methyl-7-[(4-methylphenyl)methyl]-2-oxo-N-(oxolan-2-ylmethyl)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide

C26H27N5O3 — CID 3364809

IUPAC6-imino-13-methyl-7-[(4-methylphenyl)methyl]-2-oxo-N-(oxolan-2-ylmethyl)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide
SMILES[H]/N=c1\c(C(=O)NCC2CCCO2)cc2c(=O)n3cc(C)ccc3nc2n1Cc1ccc(C)cc1
InChIInChI=1S/C26H27N5O3/c1-16-5-8-18(9-6-16)15-31-23(27)20(25(32)28-13-19-4-3-11-34-19)12-21-24(31)29-22-10-7-17(2)14-30(22)26(21)33/h5-10,12,14,19,27H,3-4,11,13,15H2,1-2H3,(H,28,32)/b27-23+
InChIKeyDRRZOYFIADZKJR-SLEBQGDGSA-N
MW457.53 g/mol
LogP2.70
Rot. Bonds5

About 6-imino-13-methyl-7-[(4-methylphenyl)methyl]-2-oxo-N-(oxolan-2-ylmethyl)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide

6-imino-13-methyl-7-[(4-methylphenyl)methyl]-2-oxo-N-(oxolan-2-ylmethyl)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide (PubChem CID 3364809) has the molecular formula C26H27N5O3 and a molecular weight of 457.53 g/mol. Its IUPAC name is 6-imino-13-methyl-7-[(4-methylphenyl)methyl]-2-oxo-N-(oxolan-2-ylmethyl)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide.

Molecular Properties

Compound Name6-imino-13-methyl-7-[(4-methylphenyl)methyl]-2-oxo-N-(oxolan-2-ylmethyl)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide
PubChem CID3364809
Molecular FormulaC26H27N5O3
Molecular Weight457.53 g/mol
Exact Mass457.21
IUPAC Name6-imino-13-methyl-7-[(4-methylphenyl)methyl]-2-oxo-N-(oxolan-2-ylmethyl)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide
SMILES[H]/N=c1\c(C(=O)NCC2CCCO2)cc2c(=O)n3cc(C)ccc3nc2n1Cc1ccc(C)cc1
InChIInChI=1S/C26H27N5O3/c1-16-5-8-18(9-6-16)15-31-23(27)20(25(32)28-13-19-4-3-11-34-19)12-21-24(31)29-22-10-7-17(2)14-30(22)26(21)33/h5-10,12,14,19,27H,3-4,11,13,15H2,1-2H3,(H,28,32)/b27-23+
InChIKeyDRRZOYFIADZKJR-SLEBQGDGSA-N
XLogP2.70
TPSA101.48 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.53
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Analyze 6-imino-13-methyl-7-[(4-methylphenyl)methyl]-2-oxo-N-(oxolan-2-ylmethyl)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

7-(furan-2-ylmethyl)-6-imino-13-methyl-2-oxo-N-[[(2S)-oxolan-2-yl]methyl]-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide
CID 1077336
6-imino-13-methyl-2-oxo-7-[[(2S)-oxolan-2-yl]methyl]-N-prop-2-enyl-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide
CID 92520456
6-imino-13-methyl-7-[(4-methylphenyl)methyl]-2-oxo-N-prop-2-enyl-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide
CID 3364807
6-imino-N-[(4-methylphenyl)methyl]-2-oxo-7-(oxolan-2-ylmethyl)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide
CID 662285
6-imino-2-oxo-N,7-bis[[(2S)-oxolan-2-yl]methyl]-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide
CID 6554866
6-imino-2-oxo-N-[[(2S)-oxolan-2-yl]methyl]-7-(pyridin-3-ylmethyl)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide
CID 1077424
13-methyl-2-oxo-N-[[(2R)-oxolan-2-yl]methyl]-6-[[(2S)-oxolan-2-yl]methylamino]-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3,5,7,9,11,13-hexaene-5-carboxamide
CID 92560454
6-imino-11-methyl-2-oxo-N,7-bis[[(2S)-oxolan-2-yl]methyl]-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide
CID 6549437
7-ethyl-6-imino-11-methyl-2-oxo-N-[[(2S)-oxolan-2-yl]methyl]-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide
CID 1077479
6-imino-11-methyl-2-oxo-N,7-bis(oxolan-2-ylmethyl)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide
CID 3151316
6-imino-13-methyl-2-oxo-N-(2-phenylethyl)-7-(pyridin-4-ylmethyl)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide
CID 3364796
6-imino-13-methyl-2-oxo-N-(1-phenylethyl)-7-(pyridin-4-ylmethyl)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide
CID 3364032

Frequently Asked Questions

What is the IUPAC name of 6-imino-13-methyl-7-[(4-methylphenyl)methyl]-2-oxo-N-(oxolan-2-ylmethyl)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide?
The IUPAC name of 6-imino-13-methyl-7-[(4-methylphenyl)methyl]-2-oxo-N-(oxolan-2-ylmethyl)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide (CID 3364809) is 6-imino-13-methyl-7-[(4-methylphenyl)methyl]-2-oxo-N-(oxolan-2-ylmethyl)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide.
What is the SMILES notation for 6-imino-13-methyl-7-[(4-methylphenyl)methyl]-2-oxo-N-(oxolan-2-ylmethyl)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide?
The canonical SMILES for 6-imino-13-methyl-7-[(4-methylphenyl)methyl]-2-oxo-N-(oxolan-2-ylmethyl)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide is [H]/N=c1\c(C(=O)NCC2CCCO2)cc2c(=O)n3cc(C)ccc3nc2n1Cc1ccc(C)cc1.
What is the InChIKey of 6-imino-13-methyl-7-[(4-methylphenyl)methyl]-2-oxo-N-(oxolan-2-ylmethyl)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide?
The InChIKey is DRRZOYFIADZKJR-SLEBQGDGSA-N. The full InChI is InChI=1S/C26H27N5O3/c1-16-5-8-18(9-6-16)15-31-23(27)20(25(32)28-13-19-4-3-11-34-19)12-21-24(31)29-22-10-7-17(2)14-30(22)26(21)33/h5-10,12,14,19,27H,3-4,11,13,15H2,1-2H3,(H,28,32)/b27-23+.
What are the key properties of 6-imino-13-methyl-7-[(4-methylphenyl)methyl]-2-oxo-N-(oxolan-2-ylmethyl)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide?
6-imino-13-methyl-7-[(4-methylphenyl)methyl]-2-oxo-N-(oxolan-2-ylmethyl)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide has a molecular weight of 457.53 g/mol, XLogP of 2.70, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-imino-13-methyl-7-[(4-methylphenyl)methyl]-2-oxo-N-(oxolan-2-ylmethyl)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide is sourced from PubChem (CID 3364809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).